Teodoro João A, Senra Marcus V X, Amaral Danilo T
Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC), Avenida dos Estados, 5001, bloco A, 504-3 room, São Paulo, Santo André, 09210-580, Brazil.
Probiotics Antimicrob Proteins. 2025 May 19. doi: 10.1007/s12602-025-10580-9.
The mandacaru is a cactus species complex widely known in Brazil, with extensive applications in medicinal, food, and agricultural fields. Although it is used medicinally by traditional populations, to treat several diseases, knowledge about its biomolecules of biotechnological potential is still limited, specifically regarding antimicrobial and healing properties. The bacterial resistance to conventional antibiotics presents a significant challenge in modern medicine. In light of this scenario, bioprospecting mandacaru for biotechnological applications as an antimicrobial has emerged as a new and promising research area. In this study, transcriptomic data from three Cereus species (C. fernambucensis, C. hildmannianus, and C. jamacaru) were combined with bioinformatic approaches, including protein modeling, molecular docking, and molecular dynamics simulations, to identify proteins with therapeutic potential for treating wound infections. Our findings highlighted peptides as particularly promising antimicrobial agents, demonstrating efficacy against a range of pathogens, including Gram-positive and Gram-negative bacteria, as well as fungi. Those peptides showed strong interactions with the streptolydigin and sodium ligands, with the streptolydigin ligand emerging as the most promising for enhancing antimicrobial activity. Molecular dynamics revealed that while CF15 exhibited limited stability, CF267, CF48, CH167, and CH176 displayed superior stability, positioning them as the most promising candidates for further investigation. Future work will focus on synthesizing these peptides and evaluating their antimicrobial properties through in vitro and in vivo analyses, to develop them into potent therapeutic agents.
曼陀罗仙人掌是一种在巴西广为人知的仙人掌物种复合体，在医药、食品和农业领域有广泛应用。尽管传统人群将其用于治疗多种疾病，但关于其具有生物技术潜力的生物分子的知识仍然有限，特别是在抗菌和愈合特性方面。细菌对传统抗生素的耐药性给现代医学带来了重大挑战。鉴于这种情况，对曼陀罗仙人掌进行生物勘探以用于生物技术抗菌应用已成为一个新的且有前景的研究领域。在本研究中，将三种丝兰属物种（费尔南布科丝兰、希尔德曼丝兰和雅马卡鲁丝兰）的转录组数据与生物信息学方法相结合，包括蛋白质建模、分子对接和分子动力学模拟，以鉴定具有治疗伤口感染潜力的蛋白质。我们的研究结果突出了肽作为特别有前景的抗菌剂，证明其对一系列病原体有效，包括革兰氏阳性菌、革兰氏阴性菌以及真菌。这些肽与链霉溶菌素和钠配体表现出强烈的相互作用，其中链霉溶菌素配体在增强抗菌活性方面最具前景。分子动力学表明，虽然CF15表现出有限的稳定性，但CF267、CF48、CH167和CH176表现出更高的稳定性，使其成为进一步研究的最有前景的候选物。未来的工作将集中于合成这些肽，并通过体外和体内分析评估其抗菌特性，以将它们开发成有效的治疗剂。
